Compound Detail
CHEMBL179249
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Basic Information
| ChEMBL ID | CHEMBL179249 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YLQFFYJKBKUKLF-WMZOPIPTSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
299.4
MW (Da)
3.82
ALogP
3
HBA
1
HBD
21.3
PSA (Ų)
0.87
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 9.7 | 8.14 | 0.2 | 3 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 9.52 | 9.52 | 0.3 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 7.83 | 7.83 | 14.8 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 6.56 | 6.56 | 275.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 0.2 | nM | 9.7 | Inhibitory constant against Serotonin transporter | 15664840 |
| Sodium-dependent noradrenaline transporter | Ki | = | 0.3 | nM | 9.52 | Displacement of [3H]nisoxetine from human NET receptor expressed in HEK293 cells | 19067522 |
| Unchecked | Ki | = | 8.3 | nM | 8.08 | Inhibitory constant determined against Norepinephrine transporter | 15664840 |
| Sodium-dependent serotonin transporter | Ki | = | 14.8 | nM | 7.83 | Displacement of [3H]citalopram from human SERT receptor expressed in HEK293 cell... | 19067522 |
| Unchecked | Ki | = | 226.9 | nM | 6.64 | Inhibitory constant against Dopamine transporter | 15664840 |
| Sodium-dependent dopamine transporter | Ki | = | 275.0 | nM | 6.56 | Displacement of [125I]RTI-55 from human DAT receptor expressed in canine kidney ... | 19067522 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15664840 | 10.1016/j.bmcl.2004.11.025 | Unchecked | 3 |
| 19067522 | 10.1021/jm800817h | Unchecked | 2 |
| 19067522 | 10.1021/jm800817h | No relevant target | 1 |
| 19067522 | 10.1021/jm800817h | Sodium-dependent dopamine transporter | 1 |
| 19067522 | 10.1021/jm800817h | Sodium-dependent serotonin transporter | 1 |
| 19067522 | 10.1021/jm800817h | Sodium-dependent noradrenaline transporter | 1 |
Data from ChEMBL 36 via Core Engine